3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid

C17H14Br2O4 — CID 177194260

IUPAC3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
SMILESCCc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H14Br2O4/c1-3-10-4-9(2)5-11(6-10)17(22)23-15-13(16(20)21)7-12(18)8-14(15)19/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyZXEKFXVGXCMUCI-UHFFFAOYSA-N
MW442.10 g/mol
LogP5.00
Rot. Bonds4

About 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid

3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid (PubChem CID 177194260) has the molecular formula C17H14Br2O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
PubChem CID177194260
Molecular FormulaC17H14Br2O4
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
SMILESCCc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C17H14Br2O4/c1-3-10-4-9(2)5-11(6-10)17(22)23-15-13(16(20)21)7-12(18)8-14(15)19/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyZXEKFXVGXCMUCI-UHFFFAOYSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
2-acetyloxy-3-bromo-5-ethylbenzoic acid
CID 50883031
2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
3-bromo-5-ethyl-2-methoxybenzoic acid
CID 50882139
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
3,5-dibromo-2-methoxybenzoic acid
CID 643392
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 177437803
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020
(2,4,6-tribromophenyl) benzoate
CID 13070430

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid?
The IUPAC name of 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid (CID 177194260) is 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid?
The canonical SMILES for 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid is CCc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid?
The InChIKey is ZXEKFXVGXCMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O4/c1-3-10-4-9(2)5-11(6-10)17(22)23-15-13(16(20)21)7-12(18)8-14(15)19/h4-8H,3H2,1-2H3,(H,20,21).
What are the key properties of 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid?
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid has a molecular weight of 442.10 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid is sourced from PubChem (CID 177194260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).